Optical limiting and third-order nonlinear optical properties of thiazole-based chalcone derivative: Insights from experimental and theoretical approaches

The current study delves into exploring the linear and nonlinear optical properties of (E)-3-(4-methylthiazole-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one (MNP) through a combined approach of theoretical predictions and experimental observations. By employing single crystal X-ray diffraction analysis, the MNP's crystal structure has been confirmed, establishing its categorization as triclinic with the P-1 space group. The grown crystal was characterized through UV–Vis studies, photoluminescence studies, and thermal analysis. The absorption spectrum of MNP was examined using UV–Vis analysis in various solvents, revealing a strong absorption peak between 335 and 357 nm, suggesting its suitability for UV-based optoelectronic applications also the MNP exhibits good nonlinear optical (NLO) responses, including α_CT, β_CT, and γ_CT values, across different solvent environments. The examination of MNP's third-order nonlinear optical properties and its optical limiting behavior was conducted using the Z-scan technique with a continuous wave (CW) laser at 532 nm. The results revealed substantial χ⁽³⁾ values of 3.01×10⁻⁶ esu, and an optical limiting threshold observed at 4.213×10³ Wcm⁻². The experimental results were corroborated by theoretical calculations derived from density functional theory (DFT). DFT calculations were used to explore MNP's electronic structure and charge distribution, utilizing FMO, MEP, and NBO analysis. Furthermore, the time-dependent Hartree-Fock (TDHF) method was employed to compute the static and dynamic linear polarizability (α) along with the first and second hyperpolarizability (β and γ) of MNP. Notably, the first hyperpolarizability exceeded the urea standard by 91.03 times at a wavelength of 532 nm, and the computed second-order hyperpolarizability value of 0.42×10⁻³²esu. closely matches the experimental observations in DMSO solvent (0.25×10⁻³¹esu). Overall, the findings of these studies indicate that the synthesized chalcone derivative material holds potential for optoelectronic applications.